****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050156_Getchellite_POWDER[1] Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.004 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.9963 8.837413 0 0 1 2 9.9933 8.840041 -0.0030 -0.002628 15.4905 5.713981 -2 0 1 2 15.4886 5.714674 -0.0019 -0.000693 16.9652 5.220596 2 0 0 2 16.9635 5.221105 -0.0017 -0.000510 18.4514 4.803407 -2 1 1 2 18.4500 4.803764 -0.0014 -0.000357 18.6111 4.762557 1 1 1 2 18.6161 4.761301 0.0050 0.001256 19.7122 4.498999 2 1 0 2 19.7108 4.499312 -0.0014 -0.000313 19.8659 4.464544 -2 0 2 2 19.8620 4.465406 -0.0039 -0.000862 20.6604 4.294654 -1 1 2 2 20.6591 4.294916 -0.0013 -0.000262 21.7528 4.081430 1 2 0 2 21.7520 4.081573 -0.0008 -0.000143 23.2301 3.825157 2 0 1 2 23.2294 3.825276 -0.0007 -0.000119 25.1252 3.540819 -3 1 1 2 25.1250 3.540852 -0.0002 -0.000034 26.3430 3.379856 2 2 0 2 26.3430 3.379851 0.0000 0.000005 29.4288 3.032152 -1 1 3 2 29.4284 3.032194 -0.0004 -0.000042 30.3027 2.946681 0 0 3 2 30.3027 2.946680 0.0000 0.000001 30.6685 2.912368 -3 2 1 2 30.6690 2.912326 0.0005 0.000042 31.4187 2.844527 1 3 0 2 31.4197 2.844441 0.0010 0.000086 31.6788 2.821766 2 0 2 2 31.6786 2.821787 -0.0002 -0.000021 32.2536 2.772785 1 2 2 2 32.2543 2.772730 0.0007 0.000055 33.2873 2.689015 2 1 2 2 33.2880 2.688960 0.0007 0.000055 34.5596 2.592889 -4 0 3 2 34.5602 2.592843 0.0006 0.000046 35.4105 2.532515 -1 3 2 2 35.4111 2.532474 0.0006 0.000042 37.7517 2.380684 2 2 2 2 37.7523 2.380650 0.0006 0.000033 38.0021 2.365573 -2 1 4 2 38.0024 2.365555 0.0003 0.000017 38.3063 2.347486 -3 3 1 2 38.3070 2.347447 0.0007 0.000039 39.1161 2.300737 -1 1 4 2 39.1156 2.300767 -0.0005 -0.000029 39.4022 2.284690 -3 3 2 2 39.4015 2.284727 -0.0007 -0.000038 39.6218 2.272533 1 3 2 2 39.6228 2.272480 0.0010 0.000053 41.6757 2.165171 -4 1 4 2 41.6762 2.165145 0.0005 0.000026 43.0616 2.098649 -1 2 4 2 43.0618 2.098638 0.0002 0.000011 54.0881 1.694008 -2 5 1 2 54.0878 1.694016 -0.0003 -0.000008 59.2482 1.558199 2 4 3 2 59.2474 1.558218 -0.0008 -0.000019 rmse = 0.00000816476 A =11.5983(2) B =8.86870(9) C =9.8188(1) Alpha =90 Beta =115.800(1) Gamma =90 Volume = 909.31(2)